N-benzyl-5-bromo-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 92697
• Molecular Formular: C14H14BrNO3S
• Molecular Mass: 356.23486
• Monoisotopic Mass: 354.98777631
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)OC)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1ccccc1)Br
• InChI: InChI=1S/C14H14BrNO3S/c1-19-13-8-7-12(15)9-14(13)20(17,18)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
• InChIKey: AJCKWNSXFRBQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-bromo-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-5-bromo-2-methoxybenzenesulfonamide
• Synonyms: N-Benzyl-N-5-bromo-2-methoxybenzenesulphonamide 97%

Database IDs

• CAS Number: 446308-82-3
• MDL Number: MFCD02227932
• PubChem SID: 162079395
• PubChem CID: 1073736

CALCULATED PROPERTIES

• Acid pKa: 8.962339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1383746
• LogD (pH = 7.4): 3.1281245
• Log P: 3.1385071
• Molar Refractivity: 81.8112 cm^3
• Polarizability: 32.363598 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C

Safety Information

• Storage Warning: Irritant/Keep Cold